##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Dimethyl
3-(tert-butylamino)-7-phenyl-5-oxo-1H,5H-pyrazolo[1,2-\
a]pyrazole-1,2-dicarboxylate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H23 N3 O5'
_chemical_formula_sum     'C20 H23 N3 O5'
_chemical_formula_iupac     'C20 H23 N3 O5'
_chemical_formula_weight     385.41
_chemical_melting_point     ?
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     12.1826(8)
_cell_length_b     9.4017(6)
_cell_length_c     17.1789(12)
_cell_angle_alpha     90.00
_cell_angle_beta     91.059(6)
_cell_angle_gamma     90.00
_cell_volume     1967.3(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     13972
_cell_measurement_theta_min     3.9
_cell_measurement_theta_max     32.1
_cell_measurement_temperature     290(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.301
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     816
_exptl_absorpt_coefficient_mu     0.095
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     '(X-RED; Stoe & Cie, 1997)'
_exptl_absorpt_correction_T_min     0.976
_exptl_absorpt_correction_T_max     0.995
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     290(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford X-calibur 3 CCD'
_diffrn_measurement_method     'ω-scans at different φ'
_diffrn_detector_area_resol_mean     12
_diffrn_reflns_number     13972
_diffrn_reflns_av_R_equivalents     0.026
_diffrn_reflns_av_sigmaI/netI     0.033
_diffrn_reflns_theta_min     4.0
_diffrn_reflns_theta_max     27.0
_diffrn_reflns_theta_full     27.0
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     .
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4282
_reflns_number_gt     2751
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.057
_refine_ls_R_factor_gt     0.037
_refine_ls_wR_factor_gt     0.101
_refine_ls_wR_factor_ref     0.105
_refine_ls_goodness_of_fit_ref     1.01
_refine_ls_restrained_S_all     1.01
_refine_ls_number_reflns     4282
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.28
_refine_diff_density_min     -0.20
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.026(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_reduction     'CrysAlis RED'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Diamond (Brandenburg, 1999)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.51544(7) 0.38089(9) 0.13910(5) 0.0477(3) Uani d . 1 . .
    O O2 0.50114(7) 0.19775(10) 0.05387(5) 0.0496(3) Uani d . 1 . .
    O O3 0.72430(9) 0.62409(11) 0.16902(6) 0.0643(3) Uani d . 1 . .
    O O4 0.82114(9) 0.44505(13) 0.11906(7) 0.0730(3) Uani d . 1 . .
    O O5 0.86023(8) 0.34627(12) -0.14943(6) 0.0616(3) Uani d . 1 . .
    N N1 0.62403(10) 0.22840(11) -0.08062(6) 0.0492(3) Uani d . 1 . .
    H H1 0.6083 0.1614 -0.0486 0.059 Uiso calc R 1 . .
    N N2 0.71815(8) 0.57383(11) -0.02584(6) 0.0395(3) Uani d . 1 . .
    N N3 0.72357(8) 0.45137(11) -0.07460(6) 0.0401(3) Uani d . 1 . .
    C C1 0.44002(12) 0.30798(16) 0.18939(8) 0.0546(4) Uani d . 1 . .
    H H1A 0.4288 0.3639 0.2353 0.082 Uiso calc R 1 . .
    H H1B 0.4700 0.2171 0.2039 0.082 Uiso calc R 1 . .
    H H1C 0.3711 0.2945 0.1624 0.082 Uiso calc R 1 . .
    C C2 0.53936(10) 0.31444(14) 0.07176(7) 0.0384(3) Uani d . 1 . .
    C C3 0.80293(18) 0.6362(3) 0.23332(11) 0.1032(7) Uani d . 1 . .
    H H3A 0.7795 0.7092 0.2684 0.155 Uiso calc R 1 . .
    H H3B 0.8737 0.6602 0.2135 0.155 Uiso calc R 1 . .
    H H3C 0.8075 0.5471 0.2605 0.155 Uiso calc R 1 . .
    C C4 0.74610(11) 0.52679(15) 0.11576(8) 0.0449(3) Uani d . 1 . .
    C C5 0.61418(11) 0.18365(14) -0.16369(8) 0.0455(3) Uani d . 1 . .
    C C6 0.61698(14) 0.30981(16) -0.21899(9) 0.0617(4) Uani d . 1 . .
    H H6A 0.5600 0.3757 -0.2060 0.093 Uiso calc R 1 . .
    H H6B 0.6057 0.2772 -0.2715 0.093 Uiso calc R 1 . .
    H H6C 0.6870 0.3562 -0.2144 0.093 Uiso calc R 1 . .
    C C7 0.50150(13) 0.11272(16) -0.17103(10) 0.0641(4) Uani d . 1 . .
    H H7A 0.4988 0.0323 -0.1366 0.096 Uiso calc R 1 . .
    H H7B 0.4893 0.0816 -0.2237 0.096 Uiso calc R 1 . .
    H H7C 0.4456 0.1797 -0.1573 0.096 Uiso calc R 1 . .
    C C8 0.70317(14) 0.07530(17) -0.18061(10) 0.0670(5) Uani d . 1 . .
    H H8A 0.6986 -0.0021 -0.1444 0.101 Uiso calc R 1 . .
    H H8B 0.7739 0.1197 -0.1755 0.101 Uiso calc R 1 . .
    H H8C 0.6933 0.0398 -0.2327 0.101 Uiso calc R 1 . .
    C C9 0.66330(10) 0.53511(13) 0.04784(7) 0.0378(3) Uani d . 1 . .
    H H9 0.6053 0.6037 0.0594 0.045 Uiso calc R 1 . .
    C C10 0.61441(10) 0.39422(13) 0.02618(7) 0.0386(3) Uani d . 1 . .
    C C11 0.65182(10) 0.34926(13) -0.04497(7) 0.0380(3) Uani d . 1 . .
    C C12 0.83041(11) 0.44252(16) -0.10672(8) 0.0479(4) Uani d . 1 . .
    C C13 0.88401(11) 0.56962(15) -0.08064(9) 0.0516(4) Uani d . 1 . .
    H H13 0.9534 0.5989 -0.0957 0.062 Uiso calc R 1 . .
    C C14 0.81918(10) 0.64132(15) -0.03081(8) 0.0441(3) Uani d . 1 . .
    C C15 0.83850(11) 0.77380(14) 0.01323(8) 0.0465(3) Uani d . 1 . .
    C C16 0.75579(12) 0.87285(15) 0.02347(9) 0.0552(4) Uani d . 1 . .
    H H16 0.6859 0.8557 0.0029 0.066 Uiso calc R 1 . .
    C C17 0.77661(15) 0.99676(19) 0.06409(10) 0.0701(5) Uani d . 1 . .
    H H17 0.7208 1.0631 0.0704 0.084 Uiso calc R 1 . .
    C C18 0.87924(16) 1.0227(2) 0.09518(11) 0.0787(5) Uani d . 1 . .
    H H18 0.8932 1.1067 0.1222 0.094 Uiso calc R 1 . .
    C C19 0.96089(16) 0.9245(2) 0.08633(11) 0.0802(6) Uani d . 1 . .
    H H19 1.0300 0.9413 0.1084 0.096 Uiso calc R 1 . .
    C C20 0.94181(13) 0.80065(18) 0.04503(10) 0.0637(4) Uani d . 1 . .
    H H20 0.9982 0.7353 0.0386 0.076 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C2 . 1.3512(15) n
    O1 C1 . 1.4457(15) n
    O2 C2 . 1.2286(15) n
    O3 C4 . 1.3242(17) n
    O3 C3 . 1.4531(19) n
    O4 C4 . 1.1948(16) n
    O5 C12 . 1.2244(17) n
    N1 C11 . 1.3316(16) n
    N1 C5 . 1.4906(17) n
    N1 H1 . 0.8600 ?
    N2 C14 . 1.3888(16) n
    N2 N3 . 1.4260(14) n
    N2 C9 . 1.4874(16) n
    N3 C11 . 1.4004(16) n
    N3 C12 . 1.4255(16) n
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 C10 . 1.4277(17) ?
    C3 H3A . 0.9600 ?
    C3 H3B . 0.9600 ?
    C3 H3C . 0.9600 ?
    C4 C9 . 1.5302(18) ?
    C5 C8 . 1.520(2) ?
    C5 C6 . 1.520(2) ?
    C5 C7 . 1.529(2) ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 C10 . 1.4965(17) n
    C9 H9 . 0.9800 ?
    C10 C11 . 1.3788(17) n
    C12 C13 . 1.430(2) n
    C13 C14 . 1.355(2) n
    C13 H13 . 0.9300 ?
    C14 C15 . 1.474(2) n
    C15 C20 . 1.3859(19) ?
    C15 C16 . 1.386(2) ?
    C16 C17 . 1.379(2) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.372(2) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.368(3) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.381(2) ?
    C19 H19 . 0.9300 ?
    C20 H20 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 O1 C1 . . 116.23(10) ?
    C4 O3 C3 . . 116.19(13) ?
    C11 N1 C5 . . 134.14(11) ?
    C11 N1 H1 . . 112.9 ?
    C5 N1 H1 . . 112.9 ?
    C14 N2 N3 . . 106.38(10) ?
    C14 N2 C9 . . 125.21(10) ?
    N3 N2 C9 . . 109.18(9) ?
    C11 N3 C12 . . 132.93(10) ?
    C11 N3 N2 . . 107.70(9) ?
    C12 N3 N2 . . 109.09(10) ?
    O1 C1 H1A . . 109.5 ?
    O1 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    O1 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O2 C2 O1 . . 122.71(11) ?
    O2 C2 C10 . . 125.14(12) ?
    O1 C2 C10 . . 112.15(11) ?
    O3 C3 H3A . . 109.5 ?
    O3 C3 H3B . . 109.5 ?
    H3A C3 H3B . . 109.5 ?
    O3 C3 H3C . . 109.5 ?
    H3A C3 H3C . . 109.5 ?
    H3B C3 H3C . . 109.5 ?
    O4 C4 O3 . . 125.07(13) ?
    O4 C4 C9 . . 124.19(13) ?
    O3 C4 C9 . . 110.72(11) ?
    N1 C5 C8 . . 109.11(12) ?
    N1 C5 C6 . . 112.07(11) ?
    C8 C5 C6 . . 112.28(13) ?
    N1 C5 C7 . . 104.97(11) ?
    C8 C5 C7 . . 109.54(12) ?
    C6 C5 C7 . . 108.61(13) ?
    C5 C6 H6A . . 109.5 ?
    C5 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C5 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    C5 C7 H7A . . 109.5 ?
    C5 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C5 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    C5 C8 H8A . . 109.5 ?
    C5 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C5 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    N2 C9 C10 . . 100.84(9) ?
    N2 C9 C4 . . 111.18(9) ?
    C10 C9 C4 . . 113.46(10) ?
    N2 C9 H9 . . 110.3 ?
    C10 C9 H9 . . 110.3 ?
    C4 C9 H9 . . 110.3 ?
    C11 C10 C2 . . 123.41(12) ?
    C11 C10 C9 . . 110.80(11) ?
    C2 C10 C9 . . 125.78(11) ?
    N1 C11 C10 . . 125.73(12) ?
    N1 C11 N3 . . 124.96(11) ?
    C10 C11 N3 . . 109.32(11) ?
    O5 C12 N3 . . 123.94(13) ?
    O5 C12 C13 . . 131.81(13) ?
    N3 C12 C13 . . 104.18(12) ?
    C14 C13 C12 . . 110.22(12) ?
    C14 C13 H13 . . 124.9 ?
    C12 C13 H13 . . 124.9 ?
    C13 C14 N2 . . 109.82(12) ?
    C13 C14 C15 . . 130.94(12) ?
    N2 C14 C15 . . 119.20(12) ?
    C20 C15 C16 . . 119.00(14) ?
    C20 C15 C14 . . 119.44(13) ?
    C16 C15 C14 . . 121.56(12) ?
    C17 C16 C15 . . 120.30(14) ?
    C17 C16 H16 . . 119.8 ?
    C15 C16 H16 . . 119.8 ?
    C18 C17 C16 . . 120.30(17) ?
    C18 C17 H17 . . 119.8 ?
    C16 C17 H17 . . 119.8 ?
    C19 C18 C17 . . 119.76(17) ?
    C19 C18 H18 . . 120.1 ?
    C17 C18 H18 . . 120.1 ?
    C18 C19 C20 . . 120.68(16) ?
    C18 C19 H19 . . 119.7 ?
    C20 C19 H19 . . 119.7 ?
    C19 C20 C15 . . 119.95(16) ?
    C19 C20 H20 . . 120.0 ?
    C15 C20 H20 . . 120.0 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C14 N2 N3 C11 . . . . 152.35(10) yes
    C9 N2 N3 C11 . . . . 14.73(12) yes
    C14 N2 N3 C12 . . . . 2.23(13) yes
    C9 N2 N3 C12 . . . . -135.39(10) ?
    C1 O1 C2 O2 . . . . -0.99(17) ?
    C1 O1 C2 C10 . . . . -179.89(11) ?
    C3 O3 C4 O4 . . . . 4.1(2) ?
    C3 O3 C4 C9 . . . . -174.56(13) ?
    C11 N1 C5 C8 . . . . 112.17(16) ?
    C11 N1 C5 C6 . . . . -12.8(2) ?
    C11 N1 C5 C7 . . . . -130.52(15) ?
    C14 N2 C9 C10 . . . . -141.71(11) ?
    N3 N2 C9 C10 . . . . -14.04(11) ?
    C14 N2 C9 C4 . . . . -21.12(16) ?
    N3 N2 C9 C4 . . . . 106.55(11) ?
    O4 C4 C9 N2 . . . . -62.13(17) ?
    O3 C4 C9 N2 . . . . 116.57(12) ?
    O4 C4 C9 C10 . . . . 50.70(17) ?
    O3 C4 C9 C10 . . . . -130.60(12) ?
    O2 C2 C10 C11 . . . . 1.0(2) ?
    O1 C2 C10 C11 . . . . 179.90(11) ?
    O2 C2 C10 C9 . . . . -178.78(11) ?
    O1 C2 C10 C9 . . . . 0.09(17) ?
    N2 C9 C10 C11 . . . . 8.84(13) ?
    C4 C9 C10 C11 . . . . -110.11(12) ?
    N2 C9 C10 C2 . . . . -171.33(11) ?
    C4 C9 C10 C2 . . . . 69.72(16) ?
    C5 N1 C11 C10 . . . . 150.41(14) ?
    C5 N1 C11 N3 . . . . -29.1(2) ?
    C2 C10 C11 N1 . . . . 0.1(2) ?
    C9 C10 C11 N1 . . . . 179.97(12) ?
    C2 C10 C11 N3 . . . . 179.73(11) ?
    C9 C10 C11 N3 . . . . -0.44(14) ?
    C12 N3 C11 N1 . . . . -49.2(2) ?
    N2 N3 C11 N1 . . . . 170.80(11) ?
    C12 N3 C11 C10 . . . . 131.18(14) ?
    N2 N3 C11 C10 . . . . -8.80(13) ?
    C11 N3 C12 O5 . . . . 38.5(2) ?
    N2 N3 C12 O5 . . . . 178.14(12) ?
    C11 N3 C12 C13 . . . . -144.35(13) ?
    N2 N3 C12 C13 . . . . -4.76(13) ?
    O5 C12 C13 C14 . . . . -177.49(15) ?
    N3 C12 C13 C14 . . . . 5.73(15) ?
    C12 C13 C14 N2 . . . . -4.60(16) ?
    C12 C13 C14 C15 . . . . 177.74(13) ?
    N3 N2 C14 C13 . . . . 1.44(14) ?
    C9 N2 C14 C13 . . . . 130.25(12) ?
    N3 N2 C14 C15 . . . . 179.41(10) ?
    C9 N2 C14 C15 . . . . -51.77(17) ?
    C13 C14 C15 C20 . . . . -38.1(2) ?
    N2 C14 C15 C20 . . . . 144.47(13) yes
    C13 C14 C15 C16 . . . . 141.72(16) ?
    N2 C14 C15 C16 . . . . -35.76(18) ?
    C20 C15 C16 C17 . . . . 0.6(2) ?
    C14 C15 C16 C17 . . . . -179.15(14) ?
    C15 C16 C17 C18 . . . . -0.4(2) ?
    C16 C17 C18 C19 . . . . -0.5(3) ?
    C17 C18 C19 C20 . . . . 1.3(3) ?
    C18 C19 C20 C15 . . . . -1.1(3) ?
    C16 C15 C20 C19 . . . . 0.2(2) ?
    C14 C15 C20 C19 . . . . 179.93(15) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1 O2 . 0.86 2.24 2.7910(14) 122
    C6 H6C O5 . 0.96 2.37 3.193(2) 143
    C6 H6C O5 . 0.96 2.37 3.193(2) 143
    C7 H7A O2 3_655 0.96 2.59 3.5461(19) 175
    C8 H8B O5 . 0.96 2.41 3.225(2) 142
    C16 H16 O2 3_665 0.93 2.51 3.4422(18) 178
data_global
_journal_date_recd_electronic     2007-02-12
_journal_date_accepted     2007-03-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     o2115
_journal_page_last     o2116
_journal_paper_category     EO
_journal_coeditor_code     EZ2068
_publ_contact_author
;
  Alireza Abbasi
  School of Chemistry
  University College of Science
  University of Tehran
  Tehran
  Iran
;
_publ_contact_author_name     'Alireza Abbasi'
_publ_contact_author_address
;
School of Chemistry
University College of Science
University of Tehran
Tehran
Iran
;
_publ_contact_author_email     'aabbasi@khayam.ut.ac.ir'
_publ_contact_author_fax     '+98 21 66495291'
_publ_contact_author_phone     '+98 21 61112614'
_publ_section_title
;\
Dimethyl
3-(tert-butylamino)-7-phenyl-5-oxo-1H,5H-pyrazolo[1,2-\
a]pyrazole-1,2-dicarboxylate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Abbasi, Alireza' .
;
School of Chemistry
University College of Science
University of Tehran
Iran
;
    'Adib, Mehdi' .
;
School of Chemistry
University College of Science
University of Tehran
Iran
;
    'Eriksson, Lars' .
;
Department of Physical, Inorganic and Structural Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden
;
_publ_section_synopsis
;\
The title compound is the first crystal structure reported containing dimethyl
3-(tert-butylamino)-7-phenyl-5-oxo-1H,5H-pyrazolo[1,2-\
a]pyrazole-1,2-dicarboxylate.
;
